4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C16H17Cl4N5 — CID 118250695

IUPAC4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCN1CCC(Nc2nc(-c3cccc(Cl)c3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C16H17Cl4N5/c1-25-7-5-12(6-8-25)21-15-23-13(10-3-2-4-11(17)9-10)22-14(24-15)16(18,19)20/h2-4,9,12H,5-8H2,1H3,(H,21,22,23,24)
InChIKeyQLPRUQMTWZLYQB-UHFFFAOYSA-N
MW421.16 g/mol
LogP4.52
Rot. Bonds3

About 4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 118250695) has the molecular formula C16H17Cl4N5 and a molecular weight of 421.16 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID118250695
Molecular FormulaC16H17Cl4N5
Molecular Weight421.16 g/mol
Exact Mass419.02
IUPAC Name4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCN1CCC(Nc2nc(-c3cccc(Cl)c3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C16H17Cl4N5/c1-25-7-5-12(6-8-25)21-15-23-13(10-3-2-4-11(17)9-10)22-14(24-15)16(18,19)20/h2-4,9,12H,5-8H2,1H3,(H,21,22,23,24)
InChIKeyQLPRUQMTWZLYQB-UHFFFAOYSA-N
XLogP4.52
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.16
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250537
4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472415
N-(3-chlorophenyl)-1-methylpiperidin-4-amine
CID 13336311
N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 118250312
4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250600
2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 134261340
5-chloro-N-(1-methylpiperidin-4-yl)-4-(3-phenylphenyl)pyrimidin-2-amine
CID 172591042
N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250345
N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472413
3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 176671150
4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250285
4-[[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221229

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 118250695) is 4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is CN1CCC(Nc2nc(-c3cccc(Cl)c3)nc(C(Cl)(Cl)Cl)n2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is QLPRUQMTWZLYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl4N5/c1-25-7-5-12(6-8-25)21-15-23-13(10-3-2-4-11(17)9-10)22-14(24-15)16(18,19)20/h2-4,9,12H,5-8H2,1H3,(H,21,22,23,24).
What are the key properties of 4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 421.16 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 118250695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).